Spectrum CCMSLIB00005463659 for SALSOLINOL

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
59709-57-8
na
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
C10H13NO2
179.094628656
OC=1C=C2C(=CC1O)C(NCC2)C
IBRKLUSXDYATLG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
179.095
1
MSV000084072/peak/positive/GNPS00001_C11_p.mzXML
MS2
GNPS-MSMLS
mpanitchpakdi, Dorrestein, Fernando Vargas
positive
1.5662908755299982
0.4046007611376049
180.102
[M+H]+
3.3239830762233624 ppm
-5.9865599999398E-4 Da